MMsINC Database Search


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MMsINC code: MMs02631672

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

O=C1CCCc2c1n(c1c2cc(cc1)C)C(=O)C

InChI:

InChI=1/C15H15NO2/c1-9-6-7-13-12(8-9)11-4-3-5-14(18)15(11)16(13)10(2)17/h6-8H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6012 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.16277	SlogP: 3.12879	Reactive groups: 0

Topological Properties
Globularity: 0.0646234	Sterimol/B1: 2.91163	Sterimol/B2: 3.4857	Sterimol/B3: 3.7321
Sterimol/B4: 6.49189	Sterimol/L: 12.6052

Surface and Volume Properties
Accessible surface: 458.962	Positive charged surface: 271.932	Negative charged surface: 181.402	Volume: 235.5
Hydrophobic surface: 391.739	Hydrophilic surface: 67.223

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.